diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/2/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/2/test/predictions | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/2/test/predictions b/models/mutagenicity-mp2d/crossvalidation/2/test/predictions new file mode 100644 index 0000000..a153bc5 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/2/test/predictions @@ -0,0 +1,831 @@ +FC(C(C(F)(F)F)F)F,,,,,0.25,1 +N#CCC[C@](C#N)(CBr)Br,,0,0.21133004926108376,0.08866995073891626,0.3,3 +OC(=O)C(Cl)(Cl)Cl,,,,,0.8,1 +COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,,1,0.41753143408719195,0.5824685659128079,1.0,105 +COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,,,,,1.0,1 +N#Cc1ccc(cc1)C1(C)OC1,,1,0.0,0.5454545454545454,0.5454545454545454,2 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,,1,0.0708082678760168,0.7958583987906499,0.8666666666666667,51 +c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,,1,0.0,1.0,1.0,17 +[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5,,1,0.04731701149867332,0.8757599115782497,0.9230769230769231,17 +CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,,0,0.46497006905365484,0.2550299309463451,0.72,6 +CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,,0,0.7272727272727273,0.0,0.7272727272727273,3 +CCCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.8125,0.8125,12 +O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C,,0,0.4102564102564102,0.2564102564102564,0.6666666666666666,5 +CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,,1,0.4264015169765995,0.502169911594829,0.9285714285714286,31 +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,,0,0.5161290322580645,0.0,0.5161290322580645,5 +CCC(C1NC(=O)C(=C1O)C(=O)C)C,,,,,0.21428571428571427,1 +OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,0.38461538461538464,0.0,0.38461538461538464,6 +Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,,0,0.3909372643433468,0.2757294023233199,0.6666666666666666,78 +BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,,1,0.0,0.8888888888888888,0.8888888888888888,8 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,,1,0.19671532846715328,0.5032846715328466,0.7,4 +O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,,1,0.4654295515420004,0.5345704484579996,1.0,10 +O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,,1,0.0,0.5652173913043478,0.5652173913043478,2 +COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],,1,0.3411497730711044,0.6588502269288956,1.0,5 +OCCCCCl,,0,0.39466982762878444,0.1767587437997869,0.5714285714285714,23 +O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,,1,0.0,1.0,1.0,2 +COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,,1,0.0,0.7727272727272727,0.7727272727272727,5 +[O-][N+](=O)NC(=N)NC,1,1,0.0,0.38461538461538464,0.38461538461538464,7 +CCNc1snc2c1cccc2,,0,0.6428571428571429,0.0,0.6428571428571429,7 +Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,,0,0.5022133753680155,0.1341502609956209,0.6363636363636364,11 +COc1cc(F)ccc1[N+](=O)[O-],,1,0.0,0.5714285714285714,0.5714285714285714,2 +Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,,0,0.9565217391304348,0.0,0.9565217391304348,2 +CCCCOC(=O)C=C,,0,0.9,0.0,0.9,7 +[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,,1,0.2806603773584906,0.7193396226415094,1.0,5 +N[C@@H](C(=O)O)Cc1ccc(cc1)F,,0,0.6363636363636364,0.0,0.6363636363636364,3 +O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,,0,0.2903225806451613,0.0,0.2903225806451613,6 +CCCCO,,0,0.8333333333333334,0.0,0.8333333333333334,8 +[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,5 +CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,,0,0.6842105263157895,0.0,0.6842105263157895,6 +c1cc(cc(c1)c1ccccc1)c1ccccc1,,1,0.15748642358417378,0.8425135764158262,1.0,26 +COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,,1,0.22983134118210954,0.4065322951815268,0.6363636363636364,5 +COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,,1,0.29548055945831847,0.5616622976845386,0.8571428571428571,14 +CCOS(=O)(=O)c1ccccc1,,1,0.0,0.6363636363636364,0.6363636363636364,2 +CCN(c1ccccc1)Cc1ccccc1,,1,0.1997362435670501,0.33872529489448827,0.5384615384615384,69 +O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,,0,0.6426726920593931,0.35732730794060685,1.0,11 +NC(=N)c1c(F)c(F)ccc1C(F)(F)F,,0,0.48189618098883974,0.05143715234449356,0.5333333333333333,7 +N#Cc1ccc(cc1)[C@]1(C)OC1,,1,0.0,0.5454545454545454,0.5454545454545454,2 +Cc1ccc2c(c1C)c1ccccc1cc2,,1,0.06398891966759002,0.6360110803324098,0.7,13 +ClCCBr,,1,0.10322580645161289,0.18248847926267278,0.2857142857142857,5 +O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,,0,0.31384493006189396,0.08615506993810607,0.4,24 +CCc1nn(c(c1Cl)C(=O)N)C,,0,0.5,0.0,0.5,2 +COC(=O)C(NC(=O)C)CSCC(Br)C,,1,0.19075144508670522,0.8092485549132948,1.0,4 +CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,,1,0.0,0.9230769230769231,0.9230769230769231,8 +CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],,0,0.9285714285714287,0.0,0.9285714285714286,2 +N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,,0,0.3794466403162055,0.34782608695652173,0.7272727272727273,2 +O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2,,1,0.0,0.5,0.5,2 +O=NN(Cc1ccc(cc1)C(=O)O)C,,1,0.29076717636364907,0.2925661569696843,0.5833333333333334,49 +Cc1ccc2c(c1)nn[nH]2,,1,0.25751231823596493,0.2879422272185804,0.5454545454545454,92 +CCc1nc2c(nc1CC)ccc(c2C)NC,,1,0.0,0.6666666666666666,0.6666666666666666,4 +O1C=CC2C(C=C1)O2,,1,0.125,0.1607142857142857,0.2857142857142857,2 +O=C1NC(=O)C(=C(Cl)Cl)C1,,1,0.0,0.46153846153846156,0.46153846153846156,2 +OCc1c(N)cccc1[N+](=O)[O-],,1,0.37646402677077534,0.441717791411043,0.8181818181818182,5 +CC(OC(=O)COc1ccc(cc1Cl)Cl)C,,0,0.6875,0.0,0.6875,3 +OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,,0,0.36363636363636365,0.0,0.36363636363636365,3 +ClC(=O)c1ccccc1Cl,,1,0.21372912801484228,0.513543599257885,0.7272727272727273,3 +COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,,1,0.09195402298850575,0.24137931034482754,0.3333333333333333,3 +Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,,1,0.0,0.7777777777777778,0.7777777777777778,3 +CC(=O)c1ccc(c(c1Cl)Cl)Cl,,0,0.34042948187304845,0.05957051812695163,0.4,41 +CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,,1,0.24971686926518252,0.31278313073481756,0.5625,55 +Clc1ccc(c(c1)N)Cl,,1,0.20833333333333334,0.45833333333333337,0.6666666666666666,3 +O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,,1,0.09577022544967895,0.9042297745503212,1.0,35 +CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],,1,0.36767676767676766,0.6323232323232323,1.0,4 +OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,,0,0.5931103748923983,0.059063538151079974,0.6521739130434783,16 +CCCCCCCCCCCCCCCCCCN,,0,0.84,0.15999999999999998,1.0,5 +ONc1ncnc2c1nc[nH]2,,1,0.0,1.0,1.0,4 +CNC(=O)Nc1ccc(cc1)C(C)C,,0,0.4167296748776315,0.19865494050698398,0.6153846153846154,3 +CC(=O)ON(c1ccccc1C)C(=O)C,,1,0.0,0.5882352941176471,0.5882352941176471,3 +ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,,1,0.0,0.6363636363636364,0.6363636363636364,2 +c1ccc2c(c1)cnnc2,,0,0.5555555555555556,0.0,0.5555555555555556,3 +CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,,0,0.4,0.0,0.4,3 +OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,,0,0.5625,0.0,0.5625,2 +O=C1CCCCCO1,,0,1.0,0.0,1.0,7 +Oc1nnc(c(n1)O)C,,1,0.14150943396226415,0.27515723270440257,0.4166666666666667,2 +OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,,0,0.4,0.0,0.4,12 +OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,,0,0.6812224206766126,0.3187775793233873,1.0,5 +O=C1OC(=O)c2c1cc(cc2)C(=O)O,,0,0.3886886426421215,0.1113113573578785,0.5,56 +O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,,0,0.6363636363636364,0.0,0.6363636363636364,2 +Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.0,0.6111111111111112,0.6111111111111112,4 +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,,0,0.40656536877428234,0.047980085771172236,0.45454545454545453,31 +Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-],,1,0.4708520179372197,0.5291479820627802,1.0,3 +N#N=NC(c1ccccc1)c1ccccc1,,1,0.09774436090225565,0.30225563909774433,0.4,6 +CCCCN(CC[C@H](O)C)N=O,,1,0.0,0.6363636363636364,0.6363636363636364,5 +[O-][N+](=O)c1[nH]cnc1c1ccccc1,,0,0.26666666666666666,0.26666666666666666,0.5333333333333333,2 +ClCC(C(Br)(C)C)Br,,1,0.1066477070742979,0.26835229292570206,0.375,7 +OC(=O)Cc1ccc(cc1)[N+](=O)[O-],,0,0.47935103244837757,0.35398230088495575,0.8333333333333334,2 +CC1=NNC(=O)N(C1)N=Cc1cccnc1,,0,0.2631578947368421,0.0,0.2631578947368421,7 +Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.41628599892571355,0.5837140010742864,1.0,10 +O=NN1CCOCC1,,1,0.0,0.5,0.5,50 +Nc1cccc2c1c(N)ccc2,,1,0.08168868285437812,0.668311317145622,0.75,18 +OC1C=Cc2c(C1O)nccc2,,0,0.26666666666666666,0.26666666666666666,0.5333333333333333,2 +CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.6111111111111112,0.6111111111111112,4 +CCC(=O)/C=C/C1C(=CCCC1(C)C)C,,0,0.1460186266582817,0.10398137334171832,0.25,5 +O=NN(C(=O)Oc1ccccc1OC(C)C)C,,1,0.12166675502306101,0.4077450096828213,0.5294117647058824,9 +CC12OOC2(C)c2c(O1)cccc2,,1,0.16004380475594493,0.5274561952440552,0.6875,9 +CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,,0,0.43624161073825507,0.18875838926174496,0.625,7 +Nc1ccc2c(c1)nc1c(c2)cccc1,,1,0.0,0.8333333333333334,0.8333333333333334,15 +O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@@H]3CC[C@@H]1O)C,,0,0.8271282147038643,0.1728717852961358,1.0,37 +Oc1ccccc1O,,0,0.47536231884057967,0.3246376811594203,0.8,3 +Cc1ccccc1C,,0,0.56,0.24000000000000005,0.8,4 +Nc1cc(N)c(c(c1)[N+](=O)[O-])C,,1,0.0,0.9,0.9,9 +O=Nc1ccc(cc1)Nc1ccccc1,,1,0.14282320710119129,0.35717679289880866,0.5,81 +CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C,,0,0.7333333333333333,0.0,0.7333333333333333,2 +OC(=O)CCCC(=O)O,,0,0.5008842075597985,0.0991157924402015,0.6,51 +OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,,0,0.5343039378406534,0.11786997520282486,0.6521739130434783,50 +OC(c1ccccc1)CN=N#N,,1,0.18325177216176816,0.2013636124536165,0.38461538461538464,26 +c1ccc(cc1)Nc1cccc2c1cccc2,,1,0.07194244604316546,0.5947242206235013,0.6666666666666666,10 +CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,,0,0.9067399287637583,0.09326007123624161,1.0,20 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,,1,0.0,0.75,0.75,17 +O=C1c2ccccc2-c2c3c1cccc3ccc2,,0,0.5818384478734892,0.4181615521265108,1.0,14 +NCC(=O)O,,0,0.8,0.0,0.8,9 +OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,,0,0.48609789346751847,0.013902106532481535,0.5,26 +S1CC1,,,,,1.0,1 +OCCCCN(N=O)C,,1,0.0,0.5833333333333334,0.5833333333333334,5 +OCC1CC1,,0,0.5714285714285714,0.0,0.5714285714285714,6 +Cc1ccco1,,0,0.4444444444444444,0.0,0.4444444444444444,5 +NCCNc1cccc2c1cccc2,,1,0.07173276449355,0.3449339021731167,0.4166666666666667,213 +Nc1ccc(cc1Br)c1ccc(c(c1)Br)N,,1,0.08600709434234595,0.35843735010209843,0.4444444444444444,95 +CC=O,,,,,0.2,0 +O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.8235294117647057,0.8235294117647058,9 +CC(OC[C@@H]1OC1)(C)C,,1,0.039712556568873805,0.4047318878755706,0.4444444444444444,52 +C1CCCCCC2C(CCCC1)O2,,0,0.8360655737704918,0.1639344262295082,1.0,7 +CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,,1,0.1811344276871673,0.7600420429010679,0.9411764705882353,9 +O=C1c2ccccc2CCc2c1cccc2,,1,0.22910031661191543,0.37089968338808454,0.6,86 +ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,,1,0.0,0.8823529411764706,0.8823529411764706,12 +CC(=O)OC[C@@H](CO)O,,0,0.3292606592459319,0.13740600742073472,0.4666666666666667,28 +CCCCN=NC(OO)(C)C,,1,0.19396953683556106,0.5333031904371662,0.7272727272727273,4 +CC(COC(=O)C=C)O,,0,0.4013126015449078,0.09868739845509221,0.5,31 +Cc1ccc2c(c1)cccc2,,1,0.16894337836459192,0.7060566216354082,0.875,29 +CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,,0,0.38625443706435575,0.19707889626897754,0.5833333333333334,24 +Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,,1,0.0,0.68,0.68,2 +O=C1NC(=O)c2c1cccc2,,0,0.2869882387482954,0.2130117612517046,0.5,31 +OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C,,0,0.7397194267310043,0.26028057326899573,1.0,44 +C/N=N/O,,1,0.0,1.0,1.0,4 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],,1,0.0,0.75,0.75,17 +CCCCCCCC(=O)O,,0,1.0,0.0,1.0,14 +c1ccc2c(c1)[nH]nn2,,0,0.45758414015675436,0.0979714153988013,0.5555555555555556,9 +COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,,1,0.12943420066623626,0.3705657993337638,0.5,128 +CCCC[C@H](C=O)CC,,0,0.46202910675875997,0.037970893241240006,0.5,115 +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,,0,0.6521739130434783,0.0,0.6521739130434783,2 +c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,,1,0.0,0.6363636363636364,0.6363636363636364,4 +[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,,1,0.0,0.6428571428571429,0.6428571428571429,10 +Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,,1,0.048094082375615674,0.8685725842910509,0.9166666666666666,17 +CNc1ccc(cc1)N=Nc1ccc(cc1)NC,,1,0.0,0.875,0.875,2 +O=Nc1cccc(c1)c1ccccc1,,1,0.0,0.875,0.875,4 +CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,,1,0.0,0.6666666666666666,0.6666666666666666,12 +[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,,0,0.6923076923076923,0.0,0.6923076923076923,3 +CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,,1,0.0,1.0,1.0,4 +Clc1ccc(c(c1)C(=O)O)Cl,,0,0.7,0.0,0.7,4 +[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.02020284672082281,0.8964638199458439,0.9166666666666666,90 +OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,,1,0.0476388915539412,0.4684901407041233,0.5161290322580645,22 +[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,,1,0.0,0.7368421052631579,0.7368421052631579,5 +c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,,0,0.46487867177522346,0.3128991060025543,0.7777777777777778,3 +OCC(C(=O)O)N,,0,0.19792476773054618,0.13540856560278713,0.3333333333333333,52 +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,,1,0.0,0.9545454545454545,0.9545454545454546,4 +OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C,,0,0.7083333333333334,0.0,0.7083333333333334,2 +Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,,1,0.16355101404551553,0.6489489859544845,0.8125,9 +Clc1c(Cl)cnn(c1=O)S(=O)(=O)C,,0,0.4117647058823529,0.0,0.4117647058823529,9 +CNC(=O)ON(C(=O)NC)C(=O)NC,,1,0.23420166551423502,0.26579833448576495,0.5,12 +C[n+]1c2ccccc2cc2c1cccc2.Cl,,1,0.0,0.8888888888888888,0.8888888888888888,8 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],,1,0.25414803058721686,0.7458519694127831,1.0,9 +O=Nc1ccccc1C,,1,0.1908194003316157,0.35463514512292965,0.5454545454545454,119 +c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,,1,0.19495020606156052,0.6050497939384396,0.8,20 +NC(=O)c1cnccc1C(F)(F)F,,0,0.5625,0.0,0.5625,3 +[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.034620679791540335,0.9653793202084597,1.0,83 +CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8947368421052632,0.8947368421052632,16 +NC(=O)N/N=C/C(=O)O,,0,0.1111111111111111,0.1111111111111111,0.2222222222222222,2 +[O-][N+](=O)c1ccccc1S(=O)(=O)O,,0,0.6078076099489375,0.16142315928183165,0.7692307692307693,4 +Nc1cccc2c1snc2Cl,,1,0.10525377715290075,0.4947462228470992,0.6,72 +COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,,0,0.8333333333333333,0.0,0.8333333333333334,4 +OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.09260549050446786,0.4291336399303147,0.5217391304347826,104 +CCOC(=O)C(C(=O)C)Cl,,0,0.7938950637186941,0.20610493628130577,1.0,27 +CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,,0,0.8893830980467994,0.11061690195320052,1.0,7 +N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,,0,0.3115090509426095,0.11156787213431354,0.4230769230769231,46 +CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,,1,0.228810653941042,0.32674490161451364,0.5555555555555556,12 +O=CN(c1ccc2c(c1)cccc2)O,,1,0.2946043165467626,0.6053956834532375,0.9,3 +COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,,0,1.0,0.0,1.0,3 +CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O,,0,0.8859822151745892,0.1140177848254108,1.0,9 +O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,,0,0.8447562425739975,0.15524375742600247,1.0,39 +COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8947368421052632,0.8947368421052632,16 +ClCc1cnc(nc1Cl)Cl,,,,,0.3333333333333333,1 +Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.7491669903309551,0.2508330096690447,1.0,14 +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,,0,0.2670791179302903,0.18292088206970963,0.45,8 +COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,,0,0.43996326114360074,0.17114784996751042,0.6111111111111112,13 +O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,,0,0.16711186738220093,0.12700577967662258,0.29411764705882354,25 +CC(=O)Nc1ccc(cc1)Oc1ccccc1,,1,0.2494908370593208,0.6505091629406793,0.9,12 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,,0,0.3270985192153717,0.10147290935605689,0.42857142857142855,61 +S=C=S,,,,,0.0,0 +c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1,,1,0.0,0.875,0.875,23 +CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,,1,0.0,0.9310344827586207,0.9310344827586207,2 +CC(=O)Nc1snc2c1cc(Cl)cc2,,0,0.40440238511970095,0.30147996782147557,0.7058823529411765,7 +CCOc1ccccc1N,,1,0.0,0.7272727272727273,0.7272727272727273,4 +O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,,0,0.6086956521739131,0.0,0.6086956521739131,2 +Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,,1,0.3066794678370594,0.49332053216294064,0.8,20 +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,1,,,,1.0,1 +Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,,0,0.42857142857142855,0.0,0.42857142857142855,6 +CC([N+](=O)[O-])(Cl)Cl,,1,0.08445945945945947,0.16554054054054057,0.25,9 +Br/C=C/Br,,,,,0.25,1 +CC(C(=O)NCc1ccccc1)NCc1ccccc1,,1,0.08732032474488685,0.31267967525511314,0.4,27 +OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,,1,0.2908632571128453,0.47836751211792405,0.7692307692307693,161 +NC(=O)OCc1ncc(n1C)[N+](=O)[O-],,1,0.14537895787468305,0.3546210421253169,0.5,10 +O=NN(Cc1ccc(cc1)C)C,,1,0.13667920161990166,0.6815026165619166,0.8181818181818182,5 +Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,,0,0.4009163802978236,0.15463917525773194,0.5555555555555556,2 +C[N+](Cc1ccccc1)(C)C.Cl,,0,0.6782094406451181,0.17893341649773895,0.8571428571428571,11 +NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.26666666666666666,0.0,0.26666666666666666,5 +Clc1cc(Cl)cc(c1)Cl,,0,0.6,0.0,0.6,3 +O=C1C=CC2=[N+](C(/C(=N/c3ccccc3)/C2=C1)(c1ccccc1)c1ccccc1)[O-],,,,,0.19230769230769232,0 +CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl,,0,0.3396937113765489,0.028727341255030014,0.3684210526315789,27 +O=Nc1ccc2c(c1)cccc2,,1,0.0,0.875,0.875,4 +COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,,0,0.3302921746586141,0.13124628687984746,0.46153846153846156,12 +CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,,0,1.0,0.0,1.0,13 +O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,,0,1.0,0.0,1.0,2 +Nc1cccc2c1-c1ccccc1C2,,1,0.20606060606060606,0.4606060606060606,0.6666666666666666,6 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,,0,0.43333333333333335,0.0,0.43333333333333335,6 +O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,,0,0.42686623880850466,0.03980042785816199,0.4666666666666667,20 +CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C,,1,0.20532472705228105,0.31080430520578345,0.5161290322580645,16 +ClCC(Cl)(Cl)Cl,,,,,0.2,0 +CN(Cc1ccccc1)C,,0,0.1928972208911081,0.1707391427452555,0.36363636363636365,43 +CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,,1,0.0,0.7142857142857143,0.7142857142857143,8 +O=C(C(Br)(C)C)NCc1ccccc1,,1,0.1382471983897057,0.32329126314875584,0.46153846153846156,32 +COP(=O)(SC)OC,,1,0.13561711425953335,0.19771621907379994,0.3333333333333333,7 +Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,,1,0.3434229657850662,0.5899103675482672,0.9333333333333333,4 +ClC(Br)Br,,,,,0.0,0 +O=NN(Cc1ccc(cc1)Br)C,,1,0.0,0.8333333333333335,0.8333333333333334,4 +CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,,0,1.0,0.0,1.0,8 +CCc1ccc(nc1)C,,0,0.4537455498385279,0.12958778349480546,0.5833333333333334,11 +CCCCCCOC(=O)C=C,,0,1.0,0.0,1.0,7 +CP1(C)NP(C)(C)NP(N1)(C)C,,,,,0.0,0 +ClC(=O)c1ccccc1,,1,0.14015697581291048,0.6931763575204231,0.8333333333333334,5 +CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,,1,0.0,0.6153846153846154,0.6153846153846154,2 +COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,,1,0.0,0.7727272727272727,0.7727272727272727,5 +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.9090909090909091,0.9090909090909091,4 +Nc1nc2c(n1C)c(C)cc1c2nccn1,,1,0.0,0.7857142857142857,0.7857142857142857,11 +COc1cc(CNC(=O)C(Br)C)ccc1OC,,1,0.0,1.0,1.0,9 +CC(=C)C,,0,0.20535714285714285,0.08035714285714285,0.2857142857142857,4 +OCC=C,,1,0.0,0.2857142857142857,0.2857142857142857,3 +[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],,0,0.49792531120331956,0.2520746887966805,0.75,3 +Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.31773630343166764,0.40226369656833233,0.72,6 +ClC[C@H]1CO1,,1,0.0,0.3333333333333333,0.3333333333333333,22 +Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,,0,0.49759130290585457,0.11110434926805852,0.6086956521739131,14 +OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,,0,0.8764227642276423,0.12357723577235773,1.0,9 +ClC(C1=C(Cl)C(=O)OC1O)Br,,1,0.0,0.5384615384615384,0.5384615384615384,2 +[O-][N+](=O)c1cccc(c1N)C,,1,0.21915875087250763,0.5308412491274922,0.75,14 +Cc1ccc(c2c1c1ccccc1[nH]2)C,,1,0.0,0.7142857142857143,0.7142857142857143,5 +NCCNCCNCCNCCN,,0,0.5975609756097561,0.4024390243902439,1.0,5 +NNS(=O)(=O)c1ccc(cc1)C,,0,0.24329917717639515,0.18527225139503334,0.42857142857142855,54 +CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,,,,,0.18181818181818182,0 +CC(=O)NNc1ccccc1,,1,0.12523762199627958,0.4580957113370537,0.5833333333333334,11 +O=Nc1ccc(cc1)O,,0,0.26745364078014516,0.23254635921985486,0.5,86 +[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,,1,0.051553214183264535,0.5734467858167355,0.625,19 +O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,,0,0.2911280801870595,0.06887191981294045,0.36,4 +COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],,1,0.1763372988394052,0.42366270116059473,0.6,14 +O=C(c1ccccc1)c1ccccc1,,1,0.26948555407314306,0.3971811125935235,0.6666666666666666,100 +OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.7916666666666666,0.0,0.7916666666666666,6 +BrCC(c1ccccc1)Br,,0,0.625,0.375,1.0,6 +[O-][N+](=O)c1ccc(cc1)COc1ccccc1,,0,0.5333333333333333,0.0,0.5333333333333333,2 +Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],,1,0.10814877510878002,0.46327979631979144,0.5714285714285714,389 +[O-][N+](=O)c1nc[nH]c1c1ccccc1,,0,0.26666666666666666,0.26666666666666666,0.5333333333333333,2 +COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,,0,0.8566298053182096,0.1433701946817903,1.0,10 +C[C@H](C=O)CC,,0,1.0,0.0,1.0,7 +c1ccc2c(n1)c1[nH]ccc1cc2,,1,0.27991956005832846,0.5772232970845286,0.8571428571428571,7 +COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N,,0,0.5173084402956047,0.14935822637106183,0.6666666666666666,4 +ClC(=O)c1c(Cl)cccc1Cl,,0,0.3279179224471328,0.17208207755286722,0.5,49 +O=NN(C(=O)c1c(NC)ncn1C)C,,1,0.12871769868356897,0.4502296697374837,0.5789473684210527,3 +O1CC1,,0,1.0,0.0,1.0,5 +[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1,,1,0.08879317881218465,0.38489103171413114,0.47368421052631576,376 +COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,,0,0.4931967772632449,0.17346988940342178,0.6666666666666666,39 +O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N,,0,0.8543250347593132,0.11626320053480443,0.9705882352941176,16 +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,,0,1.0,0.0,1.0,3 +N#Cc1ccccc1C#N,,0,0.4176508352979394,0.24901583136872732,0.6666666666666666,21 +COCCCN,,0,0.20611007128757428,0.10158223640473342,0.3076923076923077,9 +ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,,1,0.023162707826609667,0.42128173661783475,0.4444444444444444,12 +OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,,0,0.3825977498649577,0.13592076865356084,0.5185185185185185,9 +OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3,,1,0.13236296509146037,0.8676370349085397,1.0,41 +c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,,1,0.127129003341211,0.8728709966587891,1.0,50 +[O-][N+](=O)c1ccc2c(c1)cn[nH]2,,1,0.0,0.7142857142857143,0.7142857142857143,2 +COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C,,0,0.3520716009654063,0.022928399034593722,0.375,14 +CC(=O)Nc1cccc2c1ncc(c2)F,,1,0.27112159690990506,0.3759372266195067,0.6470588235294118,102 +O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,,0,0.9374999999999999,0.0,0.9375,3 +COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,,1,0.0,1.0,1.0,9 +BrCCC(=O)N1CCN(CC1)C(=O)CCBr,,,,,0.2,0 +[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],,,,,0.2,0 +O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,,,,,0.19047619047619047,0 +O=NN1CCC[C@@H](C1)O,,1,0.0,0.7,0.7,4 +OCC(C(c1ccccc1)N=N#N)O,,1,0.13967272750768445,0.2174701296351727,0.35714285714285715,17 +OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O,,0,0.7200177215718385,0.27998227842816154,1.0,15 +BrCC#C,,,,,0.14285714285714285,0 +NCCNC(=O)c1ccc(cn1)Cl,,0,0.16966580976863752,0.09120375544875377,0.2608695652173913,3 +O=C([C@]1(C)OC1)Nc1ccccc1,,1,0.4853290652444373,0.5146709347555628,1.0,76 +CC(=O)n1cncc1,,0,0.36363636363636365,0.0,0.36363636363636365,2 +CCOS(=O)(=O)OCC,,1,0.0,0.42857142857142855,0.42857142857142855,4 +Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl,,1,0.0,0.8846153846153846,0.8846153846153846,4 +Cc1cscc1,,0,0.2857142857142857,0.0,0.2857142857142857,2 +OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N,,1,0.21561173180454613,0.2843882681954538,0.5,52 +N#CC(/N=N/C(C#N)(C)C)(C)C,,,,,1.0,1 +N#N=NCC(Cn1cnc2c1ncnc2SC)O,,1,0.0,0.5909090909090909,0.5909090909090909,2 +OC(=O)c1ccc(cc1)Cl,,0,0.7777777777777779,0.0,0.7777777777777778,5 +O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.8461538461538461,0.8461538461538461,3 +CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,,0,1.0,0.0,1.0,6 +OC(=O)CS.[Na+],,0,0.8,0.0,0.8,11 +O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4,,1,0.0,0.7,0.7,2 +CC[C@H]([C@@H](N(C(=O)[C@@H](C(C)C)NC(=O)[C@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C(=O)N[C@@H](c1nccs1)Cc1ccccc1)C)OC)OC)C,,,,,0.18181818181818182,0 +Nc1ccc(c(c1)C)C,,0,0.3551401869158878,0.3115264797507788,0.6666666666666666,4 +COC(=O)C1=CCCN(C1)C,,0,0.18367346938775508,0.1020408163265306,0.2857142857142857,3 +O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6363636363636364,0.6363636363636364,52 +OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,,1,0.3589037525329387,0.6410962474670613,1.0,12 +C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,,1,0.0,1.0,1.0,3 +Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,1,0.07055309284495008,0.92944690715505,1.0,13 +CCC1(C)CO1,,0,0.24476970148019517,0.08856363185313819,0.3333333333333333,12 +CNc1ccc2c(c1C)nc(cn2)c1ccccc1,,1,0.0,0.625,0.625,3 +Nc1nc2c(n1C)ccc1c2ccnc1,,1,0.16612377850162868,0.5838762214983714,0.75,4 +Oc1cccc(c1)Nc1ccccc1,,1,0.22727272727272727,0.4090909090909091,0.6363636363636364,3 +Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.06334841628959276,0.9366515837104071,1.0,16 +CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,,1,0.0,0.6666666666666666,0.6666666666666666,5 +c1ccc(cc1)c1ccc(cc1)c1ccccc1,,1,0.268,0.732,1.0,18 +O=Cc1ccc(cc1)N,,1,0.1747776621493041,0.32522233785069593,0.5,161 +[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,,1,0.0,0.7647058823529411,0.7647058823529411,5 +Cc1cc2ncccc2c2c1n(C)cn2,,1,0.0,0.6470588235294118,0.6470588235294118,5 +ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl,,1,0.05442703844525636,0.4693824853642674,0.5238095238095238,8 +Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-],,0,0.746606334841629,0.25339366515837103,1.0,3 +Cn1c(N)nc2c1cc1ccccc1n2,,1,0.1908433734939759,0.45621545003543584,0.6470588235294118,3 +OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,,0,0.59375,0.0,0.59375,6 +C/N=N/O.[K+],,1,0.0,0.8,0.8,4 +c1ccc2c(c1)cc(cc2)OC[C@H]1CO1,,1,0.0,1.0,1.0,11 +CN(C(=S)SNCCNSC(=S)N(C)C)C,,,,,0.14285714285714285,0 +CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,,1,0.3218982801434747,0.4053744471292526,0.7272727272727273,6 +CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,,1,0.0,0.631578947368421,0.631578947368421,2 +Nc1ccc(c(c1)N)[N+](=O)[O-],,1,0.08210169386759444,0.9178983061324056,1.0,25 +O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl,,,,,0.6176470588235294,1 +COC(=O)C1=C(C)C(OC1=O)(C)O,,1,0.11476878958059507,0.26023121041940495,0.375,5 +COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.7058823529411765,0.0,0.7058823529411765,2 +O=NN(C1OCC(C(C1O)O)O)c1ccc(cc1)C(=O)O,,1,0.20195838433292534,0.4296205630354957,0.631578947368421,3 +Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.1821993160236893,0.8178006839763107,1.0,18 +ONc1ccc(c(c1)C)C,,1,0.0,0.7,0.7,3 +OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O,,1,0.12453919268390351,0.830006261861551,0.9545454545454546,13 +ClCCNCCCl,,1,0.0948509485094851,0.23848238482384823,0.3333333333333333,4 +OP(O)O,,,,,0.1,0 +COC(=O)C(CSCCCl)N,,1,0.12659316217722802,0.3019782663942005,0.42857142857142855,14 +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,,0,0.85,0.0,0.85,5 +NCC(=O)Nc1ccccc1.Cl,,0,0.44839951207802503,0.4404893768108639,0.8888888888888888,80 +OCC1=CCN2[C@H]1[C@H](O)CC2,,0,0.30668712909287493,0.16699708143344075,0.47368421052631576,12 +Oc1ccc(cc1)O,,0,0.5192307692307694,0.23076923076923075,0.75,3 +Fc1cccc2c1nccc2,,1,0.0,0.6666666666666666,0.6666666666666666,6 +CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,,0,1.0,0.0,1.0,3 +O=C(Nc1ccccc1)CC(=O)C,,0,0.6923076923076923,0.0,0.6923076923076923,3 +ClC(=O)c1ccc(cc1)C,,1,0.0,0.8,0.8,3 +Cc1cccc(c1O)C,,0,0.625,0.0,0.625,2 +CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,,0,1.0,0.0,1.0,2 +ClCCN([P@](=O)(O)N)CCCl,,1,0.0,1.0,1.0,10 +CCOc1ccccc1[N+](=O)[O-],,1,0.3148389196225187,0.32801822323462415,0.6428571428571429,4 +O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,,1,0.0,0.625,0.625,10 +COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,1,,,,1.0,0 +O=C1C[C@H]2C([C@]1(C)CC2)(C)C,,0,0.42857142857142855,0.0,0.42857142857142855,11 +OCCSN=O,,,,,0.25,1 +OCCN1CC1,,0,0.8,0.0,0.8,2 +c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,,1,0.05465060240963855,0.6376570898980537,0.6923076923076923,13 +CCOC(=O)CC(=O)CCl,,0,0.45053731158757127,0.13279602174576208,0.5833333333333334,30 +CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC,,1,0.0,0.7666666666666666,0.7666666666666667,2 +OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,,0,0.7368421052631579,0.0,0.7368421052631579,4 +CC(CN(CC(C)C)CC(C)C)C,,0,0.25170068027210885,0.0816326530612245,0.3333333333333333,4 +CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,,1,0.13922827536574436,0.8607717246342557,1.0,19 +COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,,1,0.35354992895726717,0.38558050582534154,0.7391304347826086,63 +OC(=O)[C@H]1[C@H]2[C@]3([C@@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O,,0,0.84,0.16,1.0,4 +COC(=O)c1ccccc1N,,0,0.5491556523982912,0.06622896298632415,0.6153846153846154,10 +CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],,,,,0.2631578947368421,1 +CN(c1ccc(cc1)/N=N/S(=O)(=O)O)C.[Na+],,1,0.10960171993037439,0.35193674160808724,0.46153846153846156,56 +CCNS(=O)(=O)c1ccccc1C,,0,0.4008860942569354,0.13757544420460308,0.5384615384615384,15 +CC#N,,,,,0.2,0 +CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,,0,0.23529411764705882,0.0,0.23529411764705882,4 +Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,,0,0.2573694327833656,0.24263056721663442,0.5,79 +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,0,0.6956521739130435,0.0,0.6956521739130435,2 +NNc1nncc2c1nccc2,,1,0.12404454489182058,0.37595545510817946,0.5,58 +O=NN(c1ccccc1)C,,0,0.26270571990638314,0.2372942800936169,0.5,15 +COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1,,1,0.3236514522821577,0.5334914048606993,0.8571428571428571,2 +FC(c1ccccc1)(F)F,,0,0.5555555555555556,0.0,0.5555555555555556,2 +CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C,,0,0.443691783481891,0.01784667805657062,0.46153846153846156,20 +OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.6956521739130435,0.0,0.6956521739130435,2 +COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],,1,0.2288135593220339,0.7711864406779662,1.0,4 +Nc1ccc(c(c1)Cl)C,,1,0.14670667611665844,0.30783877842879603,0.45454545454545453,150 +[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1,,1,0.0,0.7058823529411765,0.7058823529411765,7 +O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,,,,,0.21739130434782608,1 +CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,,0,0.6849413457054763,0.31505865429452384,1.0,52 +CCSC(=O)Cl,,,,,0.4444444444444444,1 +CSCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCN=C(N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCN=C(N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CO)CO,,0,1.0,0.0,1.0,7 +NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N,,1,0.13114965515062627,0.7855170115160404,0.9166666666666666,8 +CNC(=O)ON(C(=O)NC)C(=O)C,,1,0.1421657592256503,0.35783424077434967,0.5,5 +OC(=O)c1cc(O)c2c(n1)cccc2,,1,0.1524054424913704,0.3142612241752962,0.4666666666666667,102 +Cc1ccc(cc1)NN=NCc1ccccc1,,1,0.13650218936183617,0.22713417427452753,0.36363636363636365,119 +COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2,,0,0.23076923076923078,0.0,0.23076923076923078,4 +O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,,0,0.7272727272727273,0.0,0.7272727272727273,3 +O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,,0,0.6876000349212816,0.3123999650787184,1.0,7 +Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O,,1,0.24315472669806865,0.5803746850666373,0.8235294117647058,129 +CSC(/C=N/O)(C)C,,0,0.2057142857142857,0.08,0.2857142857142857,3 +BrCC(=O)Nc1ccccc1,,0,0.3409365028436419,0.2954271335199944,0.6363636363636364,87 +OCc1nc(Nc2ccccc2)nc(c1)C1CC1,,0,0.6666666666666666,0.0,0.6666666666666666,3 +Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.31773630343166764,0.40226369656833233,0.72,6 +Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,,0,0.3343446248429869,0.29065537515701306,0.625,37 +OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,,1,0.06865166560940489,0.9313483343905952,1.0,17 +Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,,1,0.0,0.68,0.68,2 +OCC1OC(CC1O)n1cnc2c1ncnc2N,,0,0.5837221358216692,0.41627786417833074,1.0,11 +Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,,0,0.27712922059885564,0.2613323178626828,0.5384615384615384,68 +CN(C(=S)SSC(=S)N(C)C)C,,,,,0.375,1 +C=C1CC[C@H]2C[C@@H]1C2(C)C,,0,0.5,0.0,0.5,6 +CCCCOC(=O)c1ccccc1N,,0,0.6666666666666665,0.0,0.6666666666666666,10 +CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C,,0,0.45454545454545453,0.0,0.45454545454545453,6 +CCCCN(/C(=N/O)/C=O)N=O,,1,0.0,0.5714285714285714,0.5714285714285714,17 +ClC(C[C@@H]1OC1)(Cl)Cl,,1,0.08945901162968437,0.33911241694174415,0.42857142857142855,31 +n1ccc2c(c1)cnnc2,,0,0.42241379310344834,0.16091954022988506,0.5833333333333334,7 +Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,,0,0.7606936416184972,0.23930635838150288,1.0,6 +CCOC(=O)CNC(=O)[C@H](Br)C,,1,0.3478260869565218,0.6521739130434783,1.0,2 +Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,,1,0.11914513469887232,0.2618072462535086,0.38095238095238093,120 +c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,,1,0.16296296296296295,0.837037037037037,1.0,27 +OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,,1,0.0,0.5,0.5,5 +CCCN(CCCCO)N=O,,1,0.0,0.8181818181818182,0.8181818181818182,10 +ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,,1,0.0,0.42857142857142855,0.42857142857142855,5 +COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,,0,0.7916666666666666,0.0,0.7916666666666666,3 +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,,0,0.44626217677227864,0.09219936168925978,0.5384615384615384,41 +OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,,1,0.0,1.0,1.0,2 +NCCc1c[nH]c2c1cccc2,,0,0.9166666666666666,0.0,0.9166666666666666,3 +CCCCCCCCCCCC[C@H]1CO1,,0,0.7636363636363637,0.2363636363636364,1.0,9 +OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,,0,1.0,0.0,1.0,4 +COc1cc(ccc1NC(=O)C)[N+](=O)[O-],,1,0.2590647712369565,0.38799405229245526,0.6470588235294118,5 +C[C@H](CNC[C@H](O)C)O,,0,0.2987473111476654,0.12982411742376312,0.42857142857142855,14 +CC(OC(=O)CC(=O)OC(C)C)C,,0,0.36085277834927193,0.13914722165072807,0.5,9 +CN1COCN(C1=N)Cc1cnc(s1)Cl,,,,,0.631578947368421,1 +C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,,,,0.4594594594594595,1 +Cc1cc(C)c(c(c1)C)N,,1,0.0,0.7142857142857143,0.7142857142857143,2 +OC(=O)c1n[nH]c(n1)S(=O)(=O)N,,,,,0.38461538461538464,1 +Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.05320346188917307,0.7929503842646731,0.8461538461538461,16 +C=CCc1ccc2c(c1)OCO2,,0,0.5070775397720155,0.15958912689465113,0.6666666666666666,4 +COP(=O)(OC)C,,0,0.3,0.0,0.3,3 +FC(I)(F)F,,,,,0.0,0 +CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,,0,0.41265202459903955,0.04888643693942202,0.46153846153846156,15 +OCC(C(C(C1SCCN1N=O)O)O)O,,0,0.55,0.44999999999999996,1.0,3 +OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,,0,0.48133485912224666,0.018665140877753318,0.5,48 +[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],,1,0.02093362983420687,0.8957330368324598,0.9166666666666666,83 +OOC1(C)c2ccccc2-c2c1cccc2,,1,0.06187727166575364,0.32273811294963095,0.38461538461538464,188 +ClCC=O,,,,,0.16666666666666666,0 +O=C1NC(=O)C(=C1Cl)Cl,,,,,0.2857142857142857,1 +Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,16 +Oc1cc2ccc3c4c2c(n1)ccc4ccc3,,0,0.2692307692307692,0.2692307692307692,0.5384615384615384,2 +Clc1cccc(c1)NC(=O)N(C)C,,0,0.6977366366511794,0.13559669668215393,0.8333333333333334,7 +OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,,0,0.7038778987318527,0.29612210126814736,1.0,12 +O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7857142857142856,0.7857142857142857,4 +O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,,1,0.0,0.7222222222222222,0.7222222222222222,13 +N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl,,,,,0.375,1 +CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,,1,0.3061224489795918,0.31887755102040816,0.625,2 +O=C1C=CC(=O)c2c1cccc2,,1,0.2964206950052397,0.3035793049947602,0.6,65 +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,,1,0.0,0.9,0.9,10 +NCCNCCNCCNCCNCCN,,0,0.5975609756097561,0.4024390243902439,1.0,5 +Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,,1,0.0,0.7333333333333333,0.7333333333333333,10 +OC(=O)c1ncc(cc1Cl)C(F)(F)F,,0,0.36007149895809026,0.05169320692426268,0.4117647058823529,15 +C1C[N@@]2CC[N@]1CC2,,0,1.0,0.0,1.0,8 +CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC,,0,1.0,0.0,1.0,6 +CN1CN(C)CSC1=S,1,,,,1.0,0 +CCCC(=O)c1cc(O)c(cc1O)O,,0,0.18214197896048945,0.09563579881728834,0.2777777777777778,11 +ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.6363636363636364,0.6363636363636364,2 +OCC#N,,,,,0.16666666666666666,0 +OCCN(CC)CC,,0,0.5340909090909091,0.1325757575757576,0.6666666666666666,14 +CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,,1,0.0,1.0,1.0,4 +[O-][N+](=O)c1ccc(c(c1)C)C,,1,0.29825065286754876,0.42902207440517853,0.7272727272727273,20 +Nc1ccc(c(c1C)N)N=Nc1ccccc1,,1,0.0,1.0,1.0,6 +OC(COc1cccc2c1cccc2)CNC(=O)C,,1,0.15671271903063566,0.29328728096936435,0.45,65 +[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,,0,0.4,0.0,0.4,3 +FC(C(F)(F)F)C(F)(F)F,,,,,0.1875,0 +CNN=NC,,,,,1.0,1 +c1ccc2c(c1)cncc2,,1,0.0,0.888888888888889,0.8888888888888888,7 +COP(=S)(Oc1ccc(c(c1)C)N)OC,,0,0.3235294117647059,0.3235294117647059,0.6470588235294118,2 +[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl,,1,0.13953488372093026,0.21340629274965803,0.35294117647058826,2 +CN(CC(=O)O)C.Cl,,0,0.4285714285714285,0.0,0.42857142857142855,9 +CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC2([C@H]3[C@]1(C)CC[C@@H](C3)Br)S(=O)(=O)CCS2(=O)=O)C)C,,0,0.23048552276267456,0.114342063444222,0.3448275862068966,30 +Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],,1,0.04130478731695121,0.7586952126830487,0.8,38 +NCCCl,,1,0.12280701754385966,0.2105263157894737,0.3333333333333333,3 +Clc1cnc2c(c1C)cccc2,,1,0.17863604194974564,0.32136395805025436,0.5,150 +CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,,1,0.0,0.3076923076923077,0.3076923076923077,7 +O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,,1,0.1260066196440228,0.3114933803559772,0.4375,31 +CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,,0,0.20833333333333334,0.0,0.20833333333333334,2 +CC(=O)Nc1ccccc1,,1,0.35091648494135674,0.4268612928364211,0.7777777777777778,15 +OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C,,1,0.1668849996438502,0.22021177454969817,0.3870967741935484,16 +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,,1,0.1690034804585673,0.523304211849125,0.6923076923076923,16 +c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.6363636363636364,0.6363636363636364,3 +NCC1(C)CC(N)CC(C1)(C)C,,,,,1.0,1 +CC(=O)OCc1ccco1,,1,0.1858160773978159,0.23085058926885077,0.4166666666666667,20 +O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,,1,0.1888412017167382,0.8111587982832619,1.0,3 +OC(=O)c1occ(c1c1ccccc1)c1ccccc1,,1,0.14861863603286565,0.318048030633801,0.4666666666666667,73 +OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,,0,0.34770848928136217,0.1322915107186379,0.48,26 +[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,,1,0.0,0.7647058823529411,0.7647058823529411,5 +OC(=O)C(CC(=O)O)CC(=O)O,,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2 +COC(=O)c1cc2c([nH]1)c1ncccc1cc2,,1,0.1309598403062381,0.3305786212322235,0.46153846153846156,83 +OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,,1,0.102150240451053,0.5449085830783588,0.6470588235294118,6 +OCC[N+](C)(C)C,,0,0.2023809523809524,0.04761904761904762,0.25,5 +OCCNC(=O)C(O)C,,1,0.45592363840539024,0.5440763615946098,1.0,4 +O=NN(C(=O)c1ccccc1)C,,1,0.0874716166434967,0.2458617166898366,0.3333333333333333,24 +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,,1,0.0,0.7222222222222222,0.7222222222222222,8 +Fc1ccc2c(c1)sc(n2)C(=O)C,,1,0.20496624287205045,0.23253375712794952,0.4375,5 +COc1ccc(cc1)[Se]c1ccc(cc1)OC,,1,0.18119039376670018,0.26325405067774416,0.4444444444444444,91 +N#CSCSC#N,,,,,0.15384615384615385,0 +Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl,,1,0.18258419353357905,0.2789542680048825,0.46153846153846156,74 +[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],,1,0.02456795981517057,0.9754320401848293,1.0,92 +Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,,0,1.0,0.0,1.0,3 +ClCc1cccc(c1)[N+](=O)[O-],,0,0.47197228430109783,0.34620953388072045,0.8181818181818182,10 +CCCCN(C(=O)N)N=O,,1,0.0,0.9090909090909091,0.9090909090909091,3 +Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,0,0.576271186440678,0.42372881355932196,1.0,3 +O=c1ccc(c[nH]1)C(F)(F)F,,0,0.3897878613583747,0.0717506001800869,0.46153846153846156,11 +ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl,,0,0.4615384615384616,0.0,0.46153846153846156,6 +COC(=O)C(Cc1ccc(cc1)Cl)N,,0,0.23369593720427637,0.08209353647993413,0.3157894736842105,43 +OC(=O)Cn1cncn1,,0,0.38461538461538464,0.0,0.38461538461538464,6 +SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,1.0,0.0,1.0,4 +CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,,1,0.15431641348647646,0.8456835865135235,1.0,6 +c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,,1,0.0,1.0,1.0,20 +BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,,1,0.09797822706065319,0.9020217729393468,1.0,6 +OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O,,0,1.0,0.0,1.0,2 +C=CN1CCCC1=O,,,,,0.25,1 +CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,,1,0.1613064981602039,0.8386935018397961,1.0,120 +[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1,,1,0.023373435759263234,0.7266265642407368,0.75,36 +[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,,1,0.004579101968592609,0.3525637551742646,0.35714285714285715,64 +Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl,,1,0.22508009939063303,0.27491990060936694,0.5,56 +O=c1ccoc(c1O)C,,0,0.2221760797342193,0.13496677740863788,0.35714285714285715,3 +OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+],,0,0.5483870967741935,0.0,0.5483870967741935,2 +O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,,1,0.08586597973882874,0.6509761255243292,0.7368421052631579,8 +Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,,0,0.6666666666666666,0.0,0.6666666666666666,2 +CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,,0,1.0,0.0,1.0,4 +FC(n1c(C)n[nH]c1=O)F,,0,0.2727272727272727,0.0,0.2727272727272727,6 +COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.12406306539157404,0.733079791751283,0.8571428571428571,7 +COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,,0,0.65,0.0,0.65,5 +CCCCCC/C=C\CCCCCCOC(=O)C,,0,0.6666666666666666,0.0,0.6666666666666666,3 +C/C=C/c1ccc(cc1)OC,,0,0.5659637076998529,0.10070295896681379,0.6666666666666666,6 +O(Cc1cccc2c1cccc2)CC1CO1,,1,0.0,1.0,1.0,3 +O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,,1,0.37299592325047626,0.4936707434161904,0.8666666666666667,11 +CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,,1,0.0,0.6875,0.6875,2 +CCc1ccccc1O,,0,0.3615273806811887,0.23847261931881122,0.6,178 +CN(C(=O)Cl)C,,,,,0.125,0 +[O-][N+](=O)c1ccccc1C(=O)O,,1,0.0,0.75,0.75,10 +[O-][N+](=O)c1cccc2c1oc1c2cccc1,,1,0.0,0.7142857142857143,0.7142857142857143,5 +C=CCOC(=O)CC(C)C,,0,0.3098137421411486,0.144731712404306,0.45454545454545453,11 +CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,,1,0.0,0.7368421052631579,0.7368421052631579,10 +OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,,1,0.0,0.8260869565217391,0.8260869565217391,2 +S=c1ssc(c1C)c1cnccn1,,,,,0.16666666666666666,0 +CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,,1,0.2388166741371582,0.36118332586284174,0.6,5 +CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C,,0,0.32558139534883723,0.0,0.32558139534883723,6 +CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,,1,0.0,0.761904761904762,0.7619047619047619,2 +CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,,1,0.0,0.6111111111111112,0.6111111111111112,2 +C/C=C/C=C/C(=O)O.[K+],,0,0.6924309932623344,0.18256900673766574,0.875,8 +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,,0,1.0,0.0,1.0,2 +O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,1,0.3700440528634361,0.629955947136564,1.0,5 +NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.07405899061187925,0.9259410093881209,1.0,21 +CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,,1,0.13440607840354574,0.8655939215964542,1.0,6 +CC(COC(=O)C(=C)C)C,,0,0.5999999999999999,0.0,0.6,3 +OC1OC(=O)C=C1CCl,,1,0.0,1.0,1.0,10 +c1ccc(cc1)CNc1ncnc2c1[nH]cn2,,0,0.717948717948718,0.2820512820512821,1.0,3 +Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,,1,0.07800976073391079,0.569049062795501,0.6470588235294118,139 +c1ccc(cc1)c1ccc(cc1)CC1CO1,,1,0.0,1.0,1.0,9 +CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,,1,0.2593085621970921,0.4740247711362412,0.7333333333333333,5 +FC(CCc1ccccc1S(=O)(=O)N)(F)F,,0,0.5,0.0,0.5,10 +Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,,1,0.18300916159222516,0.48365750507444155,0.6666666666666666,46 +Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,,1,0.38801206878190686,0.49434087239456376,0.8823529411764706,9 +C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,,0,0.3822885828291929,0.20594671128845413,0.5882352941176471,3 +CCN(CC)CC,,0,0.34375,0.15625,0.5,7 +Fc1cc2cccnc2c2c1cccc2,,1,0.1309813946882545,0.7151724514655916,0.8461538461538461,13 +O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,,1,0.055729934986768655,0.5442700650132313,0.6,10 +OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.31176246669204416,0.6882375333079559,1.0,6 +NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,,0,1.0,0.0,1.0,15 +O=NN(CC(=O)O)CC(=O)O,,1,0.11384667932291707,0.3861533206770829,0.5,14 +OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,,0,0.3783987915407855,0.37160120845921446,0.75,6 +CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],,0,0.3135371013764715,0.2127786880972127,0.5263157894736842,35 +NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2,,1,0.10851019394374818,0.3914898060562519,0.5,61 +OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,,0,0.6388888888888888,0.0,0.6388888888888888,2 +Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,,1,0.33305951758643865,0.6669404824135613,1.0,13 +CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,,1,0.06640440056369658,0.6305652964060005,0.696969696969697,27 +Brc1cccc2c1cc1ccc3c(c1c2)cccc3,,1,0.24369016536118368,0.5340876124165942,0.7777777777777778,7 +COc1cc(OC)[nH]c(=O)n1,,0,0.5002270927821197,0.04522745267242562,0.5454545454545454,12 +Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,9 +CN(NC(=O)CCC(=O)O)C,,0,0.3125,0.0,0.3125,7 +CCOc1ccc(cc1)N=O,,1,0.0,0.5454545454545454,0.5454545454545454,2 +NC(=N)NC#N,,,,,0.16666666666666666,0 +C1CCC2C(C1)c1ccccc1CC2,,0,0.3701177808961363,0.09654888577053039,0.4666666666666667,28 +C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.33333333333333337,0.3541666666666667,0.6875,2 +NC(=O)c1ccccc1,,0,0.7142857142857143,0.0,0.7142857142857143,2 +C/C(=C\C)/C#N,,0,1.0,0.0,1.0,2 +CCCOc1ccc(cc1N)N,,1,0.0,0.6153846153846154,0.6153846153846154,2 +COc1c(C(=O)O)c(O)nc2c1cccc2,,1,0.13345536538575445,0.2554335235031345,0.3888888888888889,50 +CN(CCCNc1c2ccccc2nc2c1cccc2)C,,1,0.0,0.6842105263157895,0.6842105263157895,13 +P,,,,,0.5,1 +c1ccc(cc1)/C=C/c1ccccc1,,0,0.46666666666666673,0.3333333333333333,0.8,2 +CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,,1,0.0,0.7857142857142857,0.7857142857142857,5 +[O-][n+]1c2ccccc2nc2c1cccc2,,1,0.10994083350121683,0.29005916649878316,0.4,64 +OCCO,,0,0.4460061707233459,0.0539938292766541,0.5,15 +c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,,1,0.127129003341211,0.8728709966587891,1.0,50 +N#Cc1cccc(c1)C#N,,0,0.50735174329856,0.3259815900347733,0.8333333333333334,25 +OC(COc1cccc2c1cc[nH]2)CNC(C)C,,0,0.65,0.0,0.65,3 +Cl[C@H](C#N)Br,,,,,0.14285714285714285,0 +Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,,0,0.6666666666666666,0.0,0.6666666666666666,2 +Oc1cccc(c1)O,,0,0.42454873646209385,0.37545126353790614,0.8,4 +CCCCCc1cc(O)cc(c1)O,,0,0.6666666666666666,0.0,0.6666666666666666,2 +CC(=O)C(=C)C,,1,0.08888888888888888,0.13333333333333333,0.2222222222222222,5 +O/N=C(/c1ccc(c(c1)O)O)\N,,1,0.0,0.7272727272727273,0.7272727272727273,2 +Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,,1,0.08181199425243893,0.818188005747561,0.9,40 +OC(=O)c1cc(O)c2c(n1)c(O)ccc2,,1,0.12262446119081179,0.23451839595204532,0.35714285714285715,69 +OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,,0,0.7727272727272727,0.0,0.7727272727272727,2 +OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+],,1,0.0,0.9333333333333333,0.9333333333333333,10 +COCC(=O)O,,0,0.2975663716814159,0.07743362831858408,0.375,4 +O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,,1,0.0,0.8,0.8,2 +CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,,1,0.022072039742019527,0.533483515813536,0.5555555555555556,16 +Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.05905699179980329,0.9409430082001967,1.0,47 +CC[N+](=C1C=CC(=C(c2ccc(cc2S(=O)(=O)O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,,1,0.0,0.8787878787878788,0.8787878787878788,2 +[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,,1,0.0,0.8461538461538461,0.8461538461538461,12 +Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,,0,0.85,0.0,0.85,2 +[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-],,1,0.021182408492572788,0.9788175915074273,1.0,96 +NC(=S)NNC(=S)N,,0,0.4,0.0,0.4,3 +ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,,1,0.0,0.9642857142857143,0.9642857142857143,10 +[O-][N+](=O)c1cncn1C,,1,0.12363059476266669,0.3379078667757948,0.46153846153846156,17 +OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,,0,0.7507517167386183,0.24924828326138168,1.0,15 +Cc1n[nH]c(=O)[nH]c1=O,,1,0.0,0.4166666666666667,0.4166666666666667,3 +CCCOC(=O)C(=C)C,,0,0.6674819948362549,0.059790732436472344,0.7272727272727273,11 +CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,,1,0.09681141090715749,0.5185732044774579,0.6153846153846154,158 +O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,,1,0.0831973898858075,0.5168026101141924,0.6,7 +OCCn1c(CO)ncc1[N+](=O)[O-],,1,0.14549808974424433,0.5211685769224224,0.6666666666666666,10 +COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],,1,0.0,0.7307692307692307,0.7307692307692307,11 +Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,16 +Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,,1,0.0,1.0,1.0,6 +COC1OC1(C)C,,1,0.2,0.8,1.0,2 +CCOC(=O)NNc1nncc2c1cccc2,,1,0.3928700614927052,0.5446299385072948,0.9375,13 +N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,,1,0.09072032219896464,0.8183705868919444,0.9090909090909091,13 +Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,,1,0.08768986992469237,0.4837387015038791,0.5714285714285714,94 +CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,,0,1.0,0.0,1.0,2 +ClCC(CBr)(Br)C,,0,0.8739495798319328,0.12605042016806722,1.0,4 +OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,,1,0.11824080238944268,0.46240435890087994,0.5806451612903226,23 +Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.09819768194837279,0.751802318051627,0.85,10 +CC(S)C,,,,,0.16666666666666666,0 +On1nnc2c1cccc2,,0,0.7838383838383837,0.10505050505050505,0.8888888888888888,4 +COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,,0,0.7272727272727273,0.0,0.7272727272727273,3 +O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,,0,0.8620689655172413,0.0,0.8620689655172413,2 +CCN(c1ccccc1)N=O,,0,0.20732686240773918,0.149815994735118,0.35714285714285715,10 +Clc1ccc2c(c1)oc1c2cccc1,,0,0.5748898678414097,0.24329195034040854,0.8181818181818182,4 +[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,,1,0.0,0.7499999999999999,0.75,11 +[O-][N+](=O)c1cccc2c1ccc1c2cccc1,,1,0.02829640575378289,0.8807945033371263,0.9090909090909091,104 +[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,0,0.5882352941176471,0.0,0.5882352941176471,3 +O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,,0,0.5024038461538461,0.34375,0.8461538461538461,2 +OCCN1CN(CCO)CN(C1)CCO,,0,0.46363006581226185,0.03636993418773814,0.5,10 +CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,,0,0.4053821690447481,0.3168400531774741,0.7222222222222222,37 +COc1ccc(ccc1=O)[N+](=O)[O-],,1,0.1951219512195122,0.42026266416510316,0.6153846153846154,3 +Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,,1,0.0,0.8800000000000001,0.88,4 +CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,,0,0.2568749063342605,0.16620201674266258,0.4230769230769231,17 +Cc1ccc2c(c1)nccc2,,1,0.0,0.75,0.75,2 +Cc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.5882352941176471,0.5882352941176471,2 +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,,0,0.6875,0.0,0.6875,2 +O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,3 +Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,,1,0.1228222981506657,0.8771777018493344,1.0,59 +CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,,1,0.06341051950151487,0.5080180519270565,0.5714285714285714,27 +CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,,1,0.0,0.7037037037037037,0.7037037037037037,3 +OC1C2OC2c2c(C1O)ccc1c2nccc1,,1,0.3231029937864809,0.6768970062135191,1.0,6 +CC(=O)C(=O)C,,1,0.23575129533678757,0.2642487046632125,0.5,11 +O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,,0,1.0,0.0,1.0,3 +ClCCl,,,,,0.0,0 +Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.8,0.0,0.8,4 +O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,,0,0.42426396666827343,0.10514779803760894,0.5294117647058824,33 +[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,,1,0.0,0.6666666666666666,0.6666666666666666,2 +Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2,,1,0.09765763747612032,0.4578979180794353,0.5555555555555556,193 +N[C@@H]1CC[C@H](CC1)N,,0,0.7500000000000001,0.0,0.75,2 +ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,,1,0.3097407147862649,0.433116428070878,0.7428571428571429,2 +OC(=O)[C@@H]1CSCN1,,0,0.1706525839305922,0.10207468879668051,0.2727272727272727,8 +Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,,1,0.0,0.7692307692307693,0.7692307692307693,3 +COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,,1,0.0,0.7407407407407407,0.7407407407407407,13 +CC12OOC1Oc1c2cccc1,,1,0.10920849515894374,0.3025562107234092,0.4117647058823529,17 +CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,,0,0.9166666666666666,0.0,0.9166666666666666,3 +OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,,1,0.1502492823689379,0.4406598085401531,0.5909090909090909,4 +C[C@H]1CS1,,,,,1.0,1 +Nc1ccc(cc1)CCc1ccc(cc1)N,,1,0.13277721784060878,0.3672227821593912,0.5,174 +CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,,0,0.8205521472392638,0.1794478527607362,1.0,5 +Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,,1,0.0,0.6363636363636364,0.6363636363636364,3 +CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-],,1,0.08724232207660204,0.3627576779233979,0.45,388 +CC(CO)Cl,,1,0.0,1.0,1.0,5 +Cc1ccc(cc1)C(C)(C)C,,0,0.28565808074178506,0.2143419192582149,0.5,137 +COC(=O)CC(=O)OC,,0,0.26030318983787576,0.18414125460656866,0.4444444444444444,16 +Nc1ccc2c(c1)c1ccccc1n2C,,1,0.0,0.7692307692307693,0.7692307692307693,12 +C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,,0,0.6363636363636364,0.36363636363636365,1.0,2 +Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,1.0,0.0,1.0,12 +[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,,1,0.06351363379037818,0.6031530328762883,0.6666666666666666,25 +Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],,1,0.07292357230798371,0.7165501119025427,0.7894736842105263,11 +[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,,1,0.0,1.0,1.0,61 +COc1ccc(cc1)OC,,0,0.456140350877193,0.2105263157894737,0.6666666666666666,3 +CCCSP(=O)(SCCC)OCC,,,,,0.46153846153846156,1 +O=Cc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8181818181818182,0.8181818181818182,4 +CC(=O)Nc1snc2c1cc(Cl)cc2Cl,,0,0.25020139781659245,0.1997986021834076,0.45,25 +CCC(C)(C)C,,0,0.2222222222222222,0.0,0.2222222222222222,3 +CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,,0,0.2896770025212069,0.11773040488620043,0.4074074074074074,15 +CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,,0,0.49736151061897194,0.2526384893810281,0.75,27 +NCc1ccc(cc1)CN,,0,0.6666666666666666,0.0,0.6666666666666666,2 +OC(=O)CCC(=O)O,,0,0.75,0.0,0.75,2 +Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,,0,0.11764705882352941,0.11764705882352941,0.23529411764705882,2 +OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,,0,0.5348858959970072,0.2151141040029929,0.75,15 +N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.0,0.8333333333333333,0.8333333333333334,4 +OC1=NS(=O)(=O)c2c1cccc2.[Na+],,,,,0.21428571428571427,1 +COC1C(COC2OC(CO)C(C(C2O)O)O)OC(C(C1O)O)COCC1C(CO)OC(C(C1O)O)CC,,0,0.298331240942026,0.12272139063692132,0.42105263157894735,25 +COc1ccc(c(c1)O)C(=O)c1ccccc1,,1,0.34580176977693444,0.5772751532999887,0.9230769230769231,215 +[O-]Cl.[Na+],,,,,0.2,0 +C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,,0,0.41451833012720113,0.0854816698727989,0.5,35 +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,,0,0.42857142857142855,0.0,0.42857142857142855,3 +O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],,1,0.0,0.7894736842105264,0.7894736842105263,3 +c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,,1,0.0,1.0,1.0,5 +C=CCc1ccccc1OCC(CNC(C)C)O,,0,1.0,0.0,1.0,6 +CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,,0,0.3,0.0,0.3,4 +O=Cc1ccccc1[N+](=O)[O-],,1,0.0,0.75,0.75,3 +OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,,1,0.12419611986165399,0.875803880138346,1.0,30 +[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],,1,0.17790984625783532,0.8220901537421645,1.0,9 +CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1,,1,0.034337660037496796,0.31348842691902495,0.34782608695652173,28 +COO,,,,,0.16666666666666666,0 +Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,,1,0.0,0.8571428571428571,0.8571428571428571,3 +CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,,0,0.43624161073825507,0.18875838926174496,0.625,7 +N[C@@H]1CCC[C@H](C1)N,,0,1.0,0.0,1.0,2 +Nc1ccc2c(n1)cccc2,,1,0.164031135352234,0.4193021979810994,0.5833333333333334,157 +O=c1[nH]c(=O)[nH]nc1C(C)(C)C,,1,0.0892857142857143,0.2953296703296704,0.38461538461538464,4 +[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.6428571428571429,0.6428571428571429,8 +Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,,1,0.09810686387155976,0.17462040885571295,0.2727272727272727,6 +CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C,,0,0.41958688215532625,0.08041311784467374,0.5,11 +ClCc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.2504454563452782,0.7495545436547218,1.0,18 +CCCCCCCCCCCCCCCC[C@H]1CO1,,0,0.7636363636363637,0.2363636363636364,1.0,9 +N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,,1,0.0,1.0,1.0,3 +CC1CCC2CC1C2(C)C,,0,0.44043615168856487,0.11511940386699074,0.5555555555555556,51 +CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,,0,0.875,0.0,0.875,2 +Clc1ccc2c(c1)c(N)sn2,,1,0.0,0.6923076923076923,0.6923076923076923,2 +CSC(/C=N\O)(C)C,,0,0.2057142857142857,0.08,0.2857142857142857,3 +CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,,0,0.4307284303883328,0.1846561849962827,0.6153846153846154,46 +COc1c(Cl)cc(c(c1C(=O)O)Cl)O,,0,0.513090639576487,0.05833793185208434,0.5714285714285714,12 +CC/C=C/C,,0,0.3150358349734487,0.08496416502655131,0.4,8 +O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,,1,0.2316527425634205,0.6507001986130501,0.8823529411764706,7 +CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,,0,0.7083333333333334,0.0,0.7083333333333334,25 +Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,,1,0.10096540576220571,0.32760602280922285,0.42857142857142855,174 +COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,,,,,1.0,1 +NCCCNCCCN,,0,0.5431386196926701,0.056861380307329866,0.6,24 +OCCc1ccccc1[N+](=O)[O-],,1,0.2977667493796526,0.31761786600496283,0.6153846153846154,4 +O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.8374127941350361,0.16258720586496392,1.0,11 +C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1,,1,0.15095018347848402,0.8490498165215161,1.0,261 +CC(CC(C)(C)C)(CC(C)(C)C)S,,,,,0.18181818181818182,0 +CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,,,,,0.95,1 +Cc1cccc2c1-c1ccccc1C2C,,1,0.21255897090280423,0.7874410290971958,1.0,12 +CC(C(C)(C)C)OP(=O)(F)C,,0,0.6,0.0,0.6,2 +CCCSSCC=C,,,,,0.16666666666666666,0 +c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,,1,0.1144062795871121,0.6189270537462211,0.7333333333333333,318 +O=C/C=C/C=C/C=O,,1,0.0,0.7500000000000001,0.75,3 +CCc1ccc(cc1)C,,0,0.5714285714285714,0.0,0.5714285714285714,2 +CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,,1,0.0,0.5925925925925926,0.5925925925925926,3 +O=C1CCC(=O)N1c1ccc(cc1)Cl,,0,0.6363636363636364,0.0,0.6363636363636364,2 +OCNC(=O)NCO,,,,,0.2857142857142857,1 +Nc1cn[nH]c(=O)c1Cl,,0,0.31519699812382745,0.14634146341463417,0.46153846153846156,3 +Nc1ccc(c(c1)Cl)C.Cl,,1,0.13854476295362006,0.3229936985848415,0.46153846153846156,129 +Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,,1,0.10125234583611885,0.3654143208305478,0.4666666666666667,65 +COCCOC(=O)C,,0,0.463381689995277,0.2032849766713897,0.6666666666666666,26 +CC(CCCCCCCOC(=O)C(=C)C)C,,0,0.7500000000000001,0.0,0.75,9 +CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,,0,0.26666666666666666,0.0,0.26666666666666666,6 +O=Cc1c(Cl)cccc1Cl,,0,0.5270355892043853,0.1396310774622813,0.6666666666666666,60 +[O-][N+](=O)c1ccccc1C(=O)Cl,,1,0.0,0.6428571428571429,0.6428571428571429,2 +Nc1cccc(c1C)N,,1,0.11363812999274217,0.743504727150115,0.8571428571428571,7 +ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,,1,0.0,0.6046511627906976,0.6046511627906976,2 +COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,,0,0.7619047619047619,0.0,0.7619047619047619,6 +Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,,1,0.07456846950517837,0.8254315304948218,0.9,10 +COC(CC(=O)C)(C)C,,0,0.5,0.0,0.5,10 +O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3 +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,,1,0.07699359822963063,0.9230064017703694,1.0,21 +CNc1ccccc1,,1,0.0,0.625,0.625,2 +CC(=O)CC(=O)C,,0,0.37847548030480427,0.06596896413964015,0.4444444444444444,19 +OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@@H]([C@H]1O)O)NC,,,,,0.21428571428571427,1 +NCCS,,,,,0.25,1 +NC(=O)Nc1nc(C)nc(n1)C(=O)C,,0,0.2310466204177235,0.04673115736005431,0.2777777777777778,7 +C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2,,0,0.2676637934943002,0.10733620650569985,0.375,32 +O=c1ccc2c(o1)cccc2,,0,0.6153846153846154,0.0,0.6153846153846154,3 +OCCCNC(=O)C(C(CO)(C)C)O,,0,0.40353260869565216,0.1589673913043478,0.5625,3 +OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,,,,,0.21428571428571427,1 +ONc1ccccc1c1ccccc1,,1,0.20930232558139533,0.7906976744186046,1.0,4 +[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.05014660276289823,0.8498533972371018,0.9,38 +Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1,,1,0.10640155840666352,0.6269317749266697,0.7333333333333333,6 +CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C,,1,0.32558139534883723,0.6744186046511629,1.0,5 +CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,,0,0.16268724333347603,0.11317482563204118,0.27586206896551724,7 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,,0,0.4076137020914531,0.1923862979085469,0.6,78 +O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,,0,0.9629629629629629,0.0,0.9629629629629629,2 +Brc1ccc(cc1)C(=O)C1OC1c1ccccc1,,0,0.6486427701409431,0.35135722985905693,1.0,11 +CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3,,0,1.0,0.0,1.0,3 +N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,,1,0.34256055363321797,0.39077277970011526,0.7333333333333333,2 +CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],,0,0.5310201411280902,0.33564652553857655,0.8666666666666667,5 +OC/C=C/c1ccccc1,,1,0.1771743031463094,0.20744108146907525,0.38461538461538464,24 +COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,,1,0.22972649596711756,0.7702735040328823,1.0,8 +ClC(=C(Cl)Cl)Cl,,,,,0.2,0 +CC(C(=O)O)N,,0,0.2185275791398857,0.15647242086011434,0.375,56 +Nc1ccc(cc1)c1ccc(cc1)Cl,,1,0.15077079275620572,0.5992292072437944,0.75,10 +O=C1C(O)CC(N1C)c1cccnc1,,0,0.5882352941176471,0.0,0.5882352941176471,2 +O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.8235294117647058,0.8235294117647058,8 +Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,,0,0.8333333333333335,0.0,0.8333333333333334,2 +OCC(Cc1ccccc1)CN=N#N,,1,0.11069596949292192,0.2226373638404114,0.3333333333333333,14 +O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,,0,0.3461538461538461,0.0,0.34615384615384615,6 +c1ccc2c(c1)c(CCC1CO1)ccc2,,1,0.0,1.0,1.0,6 +CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,,1,0.1730243612596554,0.5542483660130719,0.7272727272727273,5 +Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N,,0,1.0,0.0,1.0,3 +OCc1ccc(cc1)OC(=O)C,,0,0.3911668971352437,0.14729464132629472,0.5384615384615384,39 +Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,,1,0.22245168727916317,0.7775483127208369,1.0,35 +CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,,1,0.0,0.6875,0.6875,2 +CCOCCOC(=O)C,,0,0.5880907189441519,0.18968705883362583,0.7777777777777778,39 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,,1,0.08922199060170301,0.7232780093982971,0.8125,19 +CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,,1,0.07197401959983878,0.3724704248446056,0.4444444444444444,18 +CCCC[C@H]1CO1,,0,0.7636363636363637,0.2363636363636364,1.0,9 +c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,,1,0.0,1.0,1.0,17 +CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,,1,0.18535204015960868,0.4028832539580384,0.5882352941176471,3 +Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,,1,0.16447854511360566,0.7105214548863944,0.875,23 +C[Si](N[Si](C)(C)C)(C)C,,,,,0.0,0 +OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1,,0,0.23954989434280569,0.13545010565719431,0.375,9 +[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1,,1,0.0,0.6666666666666666,0.6666666666666666,3 +C=C1CCC2CC1C2(C)C,,0,0.5,0.0,0.5,6 +COc1ccc2c(c1)C1CCCCC1C1C2O1,,0,0.6470588235294118,0.0,0.6470588235294118,2 +N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,,1,0.26372589900417137,0.3612741009958286,0.625,20 +CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,,0,0.26666666666666666,0.23333333333333334,0.5,2 +CCNS(=O)(=O)c1ccc(cc1)C,,0,0.3351275011126403,0.16487249888735966,0.5,42 +C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,,1,0.0,0.9,0.9,7 +Nc1ccc(cc1)CCc1ccccc1,,1,0.16503717780763835,0.4063913936209329,0.5714285714285714,288 +O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,,1,0.0,0.8636363636363636,0.8636363636363636,2 +OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,,0,0.6815287452255961,0.31847125477440374,1.0,16 +CCC(CO)(CO)CO,,0,0.22842766119861038,0.10490567213472293,0.3333333333333333,19 +Nc1ccc2c(c1)c(Cl)ns2,,1,0.09667285110695131,0.5033271488930486,0.6,51 +[O-][N+](=O)c1cc2ccccc2cc1C,,1,0.10229036821779526,0.4691382032107761,0.5714285714285714,11 +O=Nc1ccc(cc1C)OP(=S)(OC)OC,,0,0.25609465483047217,0.2175895556958436,0.47368421052631576,15 +Cc1ccc(c(c1)[N+](=O)[O-])C,,1,0.28246384470076596,0.44480888257196133,0.7272727272727273,15 +COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C,,1,0.0,0.5625,0.5625,2 +Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,,1,0.16306075846066448,0.29148469608479005,0.45454545454545453,42 +O=C1CC(=NN1c1ccccc1)C,,,,,0.2,0 +CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],,0,0.5215686274509804,0.35343137254901963,0.875,5 |